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1233960-11-6 | Butanedioic acid, 2-hydroxy-, (2S)-, compd. with (3S,4S)-1,1-dimethylethyl 3-hydroxy-4-(methylamino)-1-pyrrolidinecarboxylate (1:1)
CAS No: 1233960-11-6 Catalog No: AG000KIA MDL No:MFCD28167887
Product Description
Catalog Number:
AG000KIA
Chemical Name:
Butanedioic acid, 2-hydroxy-, (2S)-, compd. with (3S,4S)-1,1-dimethylethyl 3-hydroxy-4-(methylamino)-1-pyrrolidinecarboxylate (1:1)
CAS Number:
1233960-11-6
Molecular Formula:
C14H26N2O8
Molecular Weight:
350.3648
MDL Number:
MFCD28167887
IUPAC Name:
tert-butyl (3S,4S)-3-hydroxy-4-(methylamino)pyrrolidine-1-carboxylate;(2S)-2-hydroxybutanedioic acid
InChI:
InChI=1S/C10H20N2O3.C4H6O5/c1-10(2,3)15-9(14)12-5-7(11-4)8(13)6-12;5-2(4(8)9)1-3(6)7/h7-8,11,13H,5-6H2,1-4H3;2,5H,1H2,(H,6,7)(H,8,9)/t7-,8-;2-/m00/s1
InChI Key:
MDURHKNWZPCDCD-PFLPYVMUSA-N
SMILES:
OC(=O)C[C@@H](C(=O)O)O.CN[C@H]1CN(C[C@@H]1O)C(=O)OC(C)(C)C
Properties
Complexity:
366
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
350.169g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
350.368g/mol
Monoisotopic Mass:
350.169g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
157A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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